CAS RN: 2401013-60-1
2-Methoxy-3-nitro-phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 100mg / 250mg / 1g / 5g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS2401013-60-1
- Purity/Analytical Methods: >99.0%
2401013-60-1 / (2-methoxy-3-nitrophenyl)boronic acid
Basic Information
CAS
2401013-60-1
Multi CAS
No
Molecular Formula
C7H8BNO5
Molecular Weight
196.960000
Exact Mass
197.049553
SMILES
B(C1=C(C(=CC=C1)[N+](=O)[O-])OC)(O)O
InChI
InChI=1S/C7H8BNO5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4,10-11H,1H3
InChIKey
IEIMUXZCPRSIDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
49.47
TPSA
92.83
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.63
XLogP3
-0.72
Consensus LogP
-0.69
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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